5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)-N-methylbenzenesulfonamide

C21H22ClF2N3O3S — CID 46852598

IUPAC5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)-N-methylbenzenesulfonamide
SMILESCN(c1ccccc1F)S(=O)(=O)c1cc(C(=O)N2CCN3CCC[C@@H]3C2)c(Cl)cc1F
InChIInChI=1S/C21H22ClF2N3O3S/c1-25(19-7-3-2-6-17(19)23)31(29,30)20-11-15(16(22)12-18(20)24)21(28)27-10-9-26-8-4-5-14(26)13-27/h2-3,6-7,11-12,14H,4-5,8-10,13H2,1H3/t14-/m1/s1
InChIKeySZDJXSZWBRYRNN-CQSZACIVSA-N
MW469.94 g/mol
LogP3.36
Rot. Bonds4

About 5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)-N-methylbenzenesulfonamide

5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)-N-methylbenzenesulfonamide (PubChem CID 46852598) has the molecular formula C21H22ClF2N3O3S and a molecular weight of 469.94 g/mol. Its IUPAC name is 5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)-N-methylbenzenesulfonamide
PubChem CID46852598
Molecular FormulaC21H22ClF2N3O3S
Molecular Weight469.94 g/mol
Exact Mass469.10
IUPAC Name5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)-N-methylbenzenesulfonamide
SMILESCN(c1ccccc1F)S(=O)(=O)c1cc(C(=O)N2CCN3CCC[C@@H]3C2)c(Cl)cc1F
InChIInChI=1S/C21H22ClF2N3O3S/c1-25(19-7-3-2-6-17(19)23)31(29,30)20-11-15(16(22)12-18(20)24)21(28)27-10-9-26-8-4-5-14(26)13-27/h2-3,6-7,11-12,14H,4-5,8-10,13H2,1H3/t14-/m1/s1
InChIKeySZDJXSZWBRYRNN-CQSZACIVSA-N
XLogP3.36
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.94
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)-N-methylbenzenesulfonamide with MolForge

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Related Compounds

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone
CID 104917539
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,4-difluorophenyl)methanone
CID 45147487
3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-(2,6-difluorophenyl)benzenesulfonamide
CID 46851142
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,5-dichloro-4-pyridinyl)methanone
CID 114917996
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 35288880
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-sulfanylphenyl)methanone
CID 107032362
2-(4-cyclopentylpiperazine-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide
CID 78857211
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(5-amino-2,4-difluorophenyl)methanone
CID 61109997
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-chloro-3-pyridinyl)methanone
CID 61051246
(2-ethylsulfonylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 136578600
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2,5-dichloro-4-pyridinyl)methanone
CID 114918468
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-chloro-4-iodophenyl)methanone
CID 103736039

Frequently Asked Questions

What is the IUPAC name of 5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)-N-methylbenzenesulfonamide?
The IUPAC name of 5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)-N-methylbenzenesulfonamide (CID 46852598) is 5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)-N-methylbenzenesulfonamide is CN(c1ccccc1F)S(=O)(=O)c1cc(C(=O)N2CCN3CCC[C@@H]3C2)c(Cl)cc1F.
What is the InChIKey of 5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)-N-methylbenzenesulfonamide?
The InChIKey is SZDJXSZWBRYRNN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22ClF2N3O3S/c1-25(19-7-3-2-6-17(19)23)31(29,30)20-11-15(16(22)12-18(20)24)21(28)27-10-9-26-8-4-5-14(26)13-27/h2-3,6-7,11-12,14H,4-5,8-10,13H2,1H3/t14-/m1/s1.
What are the key properties of 5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)-N-methylbenzenesulfonamide?
5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)-N-methylbenzenesulfonamide has a molecular weight of 469.94 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 46852598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).